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[ CAS No. 1435-49-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1435-49-0
Chemical Structure| 1435-49-0
Chemical Structure| 1435-49-0
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Product Details of [ 1435-49-0 ]

CAS No. :1435-49-0 MDL No. :MFCD00018119
Formula : C6H3Cl2F Boiling Point : -
Linear Structure Formula :- InChI Key :QSDKXMVGRLVIQV-UHFFFAOYSA-N
M.W : 164.99 Pubchem ID :74028
Synonyms :

Calculated chemistry of [ 1435-49-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.42
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 3.91
Log Po/w (SILICOS-IT) : 3.57
Consensus Log Po/w : 3.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.046 mg/ml ; 0.000279 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.111 mg/ml ; 0.000672 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0208 mg/ml ; 0.000126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 1435-49-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501 UN#:N/A
Hazard Statements:H227-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1435-49-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 1435-49-0 ]
  • Downstream synthetic route of [ 1435-49-0 ]

[ 1435-49-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1435-49-0 ]
  • [ 2729-36-4 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 94,95, 97
  • 2
  • [ 36556-50-0 ]
  • [ 1435-49-0 ]
  • [ 625-98-9 ]
  • [ 348-59-4 ]
  • [ 1435-48-9 ]
Reference: [1] Chemistry Letters, 1987, p. 1589 - 1592
  • 3
  • [ 36556-50-0 ]
  • [ 1435-49-0 ]
  • [ 625-98-9 ]
  • [ 348-59-4 ]
  • [ 1435-48-9 ]
Reference: [1] Chemistry Letters, 1987, p. 1589 - 1592
  • 4
  • [ 1435-49-0 ]
  • [ 2339-78-8 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 94,95, 97
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